#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:54:50 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267086 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/98/1559824.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1559824
loop_
_publ_author_name
'Bai, Sha'
'Ma, Li-Li'
'Yang, Tao'
'Wang, Fang'
'Wang, Li-Feng'
'Hahn, F. Ekkehardt'
'Wang, Yao-Yu'
'Han, Ying-Feng'
_publ_section_title
;
 Supramolecular-induced regiocontrol over the photochemical [4 + 4]
 cyclodimerization of NHC- or azole-substituted anthracenes.
;
_journal_issue                   6
_journal_name_full               'Chemical science'
_journal_page_first              2165
_journal_page_last               2171
_journal_paper_doi               10.1039/d0sc06017h
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C56 H64 N8, 4(F6 P)'
_chemical_formula_sum            'C56 H64 F24 N8 P4'
_chemical_formula_weight         1429.03
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-11-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-24 deposited with the CCDC.	2020-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                103.060(3)
_cell_angle_beta                 94.575(3)
_cell_angle_gamma                103.138(3)
_cell_formula_units_Z            1
_cell_length_a                   8.8950(8)
_cell_length_b                   12.0690(10)
_cell_length_c                   15.1617(15)
_cell_measurement_reflns_used    5591
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      24.74
_cell_measurement_theta_min      2.53
_cell_volume                     1529.2(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      180.01
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17745
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.034
_diffrn_reflns_theta_max         25.034
_diffrn_reflns_theta_min         2.581
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1179 before and 0.0402 after correction.
The Ratio of minimum to maximum transmission is 0.9101.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         5369
_refine_ls_number_restraints     316
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0814
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1019P)²+2.3943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2030
_refine_ls_wR_factor_ref         0.2294
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3703
_reflns_number_total             5369
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc06017h2.cif
_cod_data_source_block           mo_h2020082306_0m_a
_cod_depositor_comments
;Adding full bibliography for 1559823--1559829.cif.

 Adding full bibliography for 1559823--1559829.cif.
;
_cod_database_code               1559824
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.948
_shelx_estimated_absorpt_t_min   0.944
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1-F4A \\sim P1-F3B
 with sigma of 0.02
 P2B-F9B \\sim P2A-F9A
 with sigma of 0.02
 P2B-F8B \\sim P2A-F8A
 with sigma of 0.02
 P1-F2A \\sim P1-F2B
 with sigma of 0.02
 F9B-F12B \\sim F9A-F12A
 with sigma of 0.04
 P2B-F10B \\sim P2A-F10A
 with sigma of 0.02
 P2B-F12B \\sim P2A-F12A
 with sigma of 0.02
 F10B-F7B \\sim F10A-F7A
 with sigma of 0.04
 F8B-F12B \\sim F8A-F12A
 with sigma of 0.04
 P2B-F7B \\sim P2A-F7A
 with sigma of 0.02
 P1-F6A \\sim P1-F5B
 with sigma of 0.02
 P2B-F11B \\sim P2A-F11A
 with sigma of 0.02
 F9B-F11B \\sim F9A-F11A
 with sigma of 0.04
 P1-F3A \\sim P1-F6B
 with sigma of 0.02
 F8B-F11B \\sim F8A-F11A
 with sigma of 0.04
 F12B-F7B \\sim F12A-F7A
 with sigma of 0.04
 P1-F1A \\sim P1-F1B
 with sigma of 0.02
 F7B-F11B \\sim F7A-F11A
 with sigma of 0.04
 F9B-F10B \\sim F9A-F10A
 with sigma of 0.04
 P1-F5A \\sim P1-F4B
 with sigma of 0.02
 F9B-F7B \\sim F9A-F7A
 with sigma of 0.04
 F8B-F10B \\sim F8A-F10A
 with sigma of 0.04
 F8B-F7B \\sim F8A-F7A
 with sigma of 0.04
 F10B-F12B \\sim F10A-F12A
 with sigma of 0.04
 F10B-F11B \\sim F10A-F11A
 with sigma of 0.04
 F12B-F11B \\sim F12A-F11A
 with sigma of 0.04
 F9B-F8B \\sim F9A-F8A
 with sigma of 0.04
 N1-C24A \\sim N1-C24B
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
P2B \\sim P2A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 P2A, F9A, F8A, F10A, F12A, F7A, F11A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P2B, F9B, F8B, F10B, F12B, F7B, F11B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F4B, P1, F5B, F4A, F6B, F3A, F3B, F2A, F6A, F1A, F1B, F2B, F5A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N1, C24A, C25A, C26A, C27A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C27B, C26B, C25B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(F2B)=Sof(F3B)=Sof(F5B)=Sof(F6B)=Sof(F1B)=Sof(F4B)=1-FVAR(1)
 Sof(F2A)=Sof(F4A)=Sof(F6A)=Sof(F3A)=Sof(F1A)=Sof(F5A)=FVAR(1)
 Fixed Sof: H19(0.7) H19A(0.3) N4B(0.7) C28A(0.7) H28A(0.7) H22A(0.7)
 H22B(0.7) H22C(0.3) H22D(0.3) C24A(0.7) H24A(0.7) H24B(0.7) C20B(0.7)
 H20A(0.7) H20B(0.7) C21B(0.7) H21A(0.7) H21B(0.7) C25A(0.7) H25A(0.7)
 H25B(0.7) C26B(0.3) H26A(0.3) H26B(0.3) C27A(0.7) H27A(0.7) H27B(0.7)
 H27C(0.7) P2B(0.5) F9B(0.5) F8B(0.5) F10B(0.5) F12B(0.5) F7B(0.5) F11B(0.5)
 P2A(0.5) F9A(0.5) F8A(0.5) F10A(0.5) F12A(0.5) F7A(0.5) F11A(0.5) C25B(0.3)
 H25C(0.3) H25D(0.3) C24B(0.3) H24C(0.3) H24D(0.3) C27B(0.3) H27D(0.3)
 H27E(0.3) H27F(0.3) C26A(0.7) H26C(0.7) H26D(0.7) C20A(0.3) H20C(0.3)
 H20D(0.3) C21A(0.3) H21C(0.3) H21D(0.3) N4A(0.3) C28B(0.3) H28B(0.3)
6.a Ternary CH refined with riding coordinates:
 C8(H8), C15(H15)
6.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C22(H22C,H22D), C24A(H24A,H24B), C20B(H20A,H20B), C21B(H21A,
 H21B), C25A(H25A,H25B), C26B(H26A,H26B), C25B(H25C,H25D), C24B(H24C,H24D),
 C26A(H26C,H26D), C20A(H20C,H20D), C21A(H21C,H21D)
6.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C6(H6), C10(H10), C13(H13), C5(H5), C12(H12), C3(H3), C1(H1),
 C18(H18), C19(H19), C19(H19A), C2(H2), C28A(H28A), C28B(H28B)
6.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C27A(H27A,H27B,H27C), C27B(H27D,H27E,H27F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.4095(4) 0.8852(3) 0.3764(2) 0.0405(7) Uani 1 1 d . . . . .
C17 C 0.3889(4) 0.7243(3) 0.4502(2) 0.0363(8) Uani 1 1 d . . . . .
H17 H 0.282280 0.722710 0.453404 0.042(10) Uiso 1 1 calc R . . . .
C16 C 0.4564(4) 0.6488(3) 0.4868(2) 0.0334(8) Uani 1 1 d . . . . .
C6 C 0.6999(4) 0.7292(3) 0.4382(2) 0.0370(8) Uani 1 1 d . . . . .
H6 H 0.805906 0.730096 0.433297 0.045(11) Uiso 1 1 calc R . . . .
C14 C 0.4734(4) 0.5778(3) 0.6247(2) 0.0345(8) Uani 1 1 d . . . . .
C7 C 0.6130(4) 0.6509(3) 0.4807(2) 0.0333(8) Uani 1 1 d . . . . .
C8 C 0.6817(4) 0.5690(3) 0.5244(2) 0.0328(8) Uani 1 1 d . . . . .
H8 H 0.797904 0.596833 0.532225 0.034(9) Uiso 1 1 calc R . . . .
C9 C 0.6301(4) 0.5801(3) 0.6181(2) 0.0333(8) Uani 1 1 d . . . . .
C15 C 0.3691(4) 0.5647(3) 0.5365(2) 0.0330(8) Uani 1 1 d . . . . .
H15 H 0.272726 0.589375 0.552613 0.024(8) Uiso 1 1 calc R . . . .
N3 N 0.7910(4) 0.6357(3) 0.8612(2) 0.0554(10) Uani 1 1 d . . . . .
C10 C 0.7336(4) 0.5965(3) 0.6959(2) 0.0392(9) Uani 1 1 d . . . . .
H10 H 0.839687 0.596882 0.691818 0.046(11) Uiso 1 1 calc R . . . .
N1 N 0.3667(4) 1.0101(3) 0.3021(3) 0.0536(9) Uani 1 1 d D U . . .
C13 C 0.4225(5) 0.5918(3) 0.7097(2) 0.0401(9) Uani 1 1 d . . . . .
H13 H 0.315930 0.589050 0.714368 0.051(12) Uiso 1 1 calc R . . . .
C4 C 0.4786(4) 0.8018(3) 0.4089(2) 0.0369(8) Uani 1 1 d . . . . .
C5 C 0.6334(4) 0.8060(3) 0.4030(2) 0.0405(9) Uani 1 1 d . . . . .
H5 H 0.693661 0.860765 0.375134 0.057(12) Uiso 1 1 calc R . . . .
C11 C 0.6797(5) 0.6124(3) 0.7798(2) 0.0451(10) Uani 1 1 d . . . . .
C12 C 0.5256(5) 0.6097(3) 0.7876(3) 0.0457(10) Uani 1 1 d . . . . .
H12 H 0.490858 0.620120 0.845860 0.054(12) Uiso 1 1 calc R . . . .
C3 C 0.2959(6) 0.9336(4) 0.4131(3) 0.0592(12) Uani 1 1 d . . . . .
H3 H 0.245311 0.916106 0.462979 0.067(14) Uiso 1 1 calc R . . . .
C1 C 0.4512(5) 0.9341(4) 0.3092(3) 0.0515(11) Uani 1 1 d . . . . .
H1 H 0.528739 0.917536 0.272304 0.058(13) Uiso 1 1 calc R . . . .
C18 C 0.9476(5) 0.6862(4) 0.8722(3) 0.0579(12) Uani 1 1 d . . . . .
H18 H 1.004287 0.711940 0.826894 0.083(17) Uiso 1 1 calc R . . . .
C19 C 1.0073(6) 0.6929(5) 0.9579(3) 0.0665(13) Uani 1 1 d . . . . .
H19 H 1.109596 0.733826 0.987406 0.080 Uiso 0.7 1 calc R . P A 1
H19A H 1.109865 0.692498 0.980489 0.080 Uiso 0.3 1 calc R . P B 2
N4B N 0.8942(7) 0.6306(6) 0.9940(4) 0.0542(15) Uani 0.7 1 d . . P C 1
C2 C 0.2693(6) 1.0104(4) 0.3654(3) 0.0611(12) Uani 1 1 d . . . . .
H2 H 0.195352 1.056197 0.374727 0.077(15) Uiso 1 1 calc R . . . .
C23 C 1.0139(8) 0.6187(7) 1.2855(4) 0.106(2) Uani 1 1 d . . . . .
H23A H 0.969509 0.537419 1.249911 0.159 Uiso 1 1 calc GR . . . .
H23B H 1.006613 0.623675 1.350409 0.159 Uiso 1 1 calc GR . . . .
H23C H 1.123528 0.643548 1.277229 0.159 Uiso 1 1 calc GR . . . .
C28A C 0.7663(9) 0.5967(7) 0.9350(5) 0.0539(18) Uani 0.7 1 d . . P C 1
H28A H 0.669562 0.550690 0.943958 0.065 Uiso 0.7 1 calc R . P C 1
C22 C 0.9261(8) 0.6967(7) 1.2538(4) 0.101(2) Uani 1 1 d . . . . .
H22A H 0.951366 0.771561 1.301766 0.121 Uiso 0.7 1 calc R . P D 1
H22B H 0.813826 0.660065 1.251492 0.121 Uiso 0.7 1 calc R . P D 1
H22C H 0.980627 0.781098 1.275828 0.121 Uiso 0.3 1 calc R . P E 2
H22D H 0.817998 0.682985 1.268568 0.121 Uiso 0.3 1 calc R . P E 2
C24A C 0.379(2) 1.0782(10) 0.2304(8) 0.069(3) Uani 0.7 1 d D U P F 1
H24A H 0.361915 1.156762 0.256523 0.082 Uiso 0.7 1 calc R . P F 1
H24B H 0.485121 1.089886 0.213418 0.082 Uiso 0.7 1 calc R . P F 1
C20B C 0.9049(9) 0.6121(7) 1.0881(5) 0.0628(18) Uani 0.7 1 d . . P C 1
H20A H 0.984721 0.568311 1.095345 0.08(2) Uiso 0.7 1 calc R . P C 1
H20B H 0.803615 0.563753 1.096269 0.07(2) Uiso 0.7 1 calc R . P C 1
C21B C 0.9474(11) 0.7281(9) 1.1619(5) 0.063(2) Uani 0.7 1 d . . P C 1
H21A H 0.878477 0.778607 1.150142 0.08(3) Uiso 0.7 1 calc R . P C 1
H21B H 1.056739 0.770935 1.162529 0.12(3) Uiso 0.7 1 calc R . P C 1
C25A C 0.2656(19) 1.0201(14) 0.1477(8) 0.107(5) Uani 0.7 1 d . U P F 1
H25A H 0.159598 1.021239 0.162825 0.13(4) Uiso 0.7 1 calc R . P F 1
H25B H 0.269185 0.936869 0.128180 0.20(7) Uiso 0.7 1 calc R . P F 1
C26B C 0.244(3) 1.023(2) 0.110(2) 0.096(6) Uani 0.3 1 d . U P F 2
H26A H 0.186191 1.084826 0.119670 0.115 Uiso 0.3 1 calc R . P F 2
H26B H 0.186314 0.953896 0.129102 0.115 Uiso 0.3 1 calc R . P F 2
P1 P 0.12310(14) 0.84294(11) 0.65626(9) 0.0592(4) Uani 1 1 d D U . . .
F2A F 0.2855(9) 0.8643(10) 0.6185(8) 0.0728(19) Uani 0.647(10) 1 d D U P G 1
F4A F 0.0736(8) 0.7146(6) 0.5976(9) 0.140(4) Uani 0.647(10) 1 d D U P G 1
C27A C 0.209(3) 1.0155(16) -0.0214(10) 0.194(11) Uani 0.7 1 d . U P F 1
H27A H 0.209792 1.072017 -0.058822 0.292 Uiso 0.7 1 calc GR . P F 1
H27B H 0.100796 0.978978 -0.015876 0.292 Uiso 0.7 1 calc GR . P F 1
H27C H 0.258473 0.954689 -0.050363 0.292 Uiso 0.7 1 calc GR . P F 1
F6A F 0.1764(7) 0.9758(5) 0.7161(5) 0.095(2) Uani 0.647(10) 1 d D U P G 1
F3A F 0.1879(9) 0.8058(11) 0.7403(6) 0.119(3) Uani 0.647(10) 1 d D U P G 1
F1A F -0.0383(9) 0.8334(14) 0.6966(7) 0.087(2) Uani 0.647(10) 1 d D U P G 1
F5A F 0.0630(9) 0.8943(10) 0.5767(5) 0.120(3) Uani 0.647(10) 1 d D U P G 1
P2B P 0.5427(9) 1.2911(7) 0.9130(5) 0.1041(19) Uani 0.5 1 d D U P H 1
F9B F 0.4726(14) 1.4046(10) 0.9058(8) 0.110(3) Uani 0.5 1 d D U P H 1
F8B F 0.4123(14) 1.2159(12) 0.8294(8) 0.137(4) Uani 0.5 1 d D U P H 1
F10B F 0.6598(14) 1.3266(14) 0.8469(9) 0.161(4) Uani 0.5 1 d D U P H 1
F12B F 0.4227(14) 1.2617(9) 0.9771(7) 0.137(2) Uani 0.5 1 d D U P H 1
F7B F 0.6542(16) 1.3704(10) 0.9955(8) 0.146(4) Uani 0.5 1 d D U P H 1
F11B F 0.5991(15) 1.1854(10) 0.9157(9) 0.163(3) Uani 0.5 1 d D U P H 1
F2B F 0.2966(15) 0.839(2) 0.6355(15) 0.076(3) Uani 0.353(10) 1 d D U P G 2
F3B F 0.1210(15) 0.7195(12) 0.6779(12) 0.092(4) Uani 0.353(10) 1 d D U P G 2
F5B F 0.1235(17) 0.9573(10) 0.6344(14) 0.113(4) Uani 0.353(10) 1 d D U P G 2
F6B F 0.1927(16) 0.9095(19) 0.7552(7) 0.126(5) Uani 0.353(10) 1 d D U P G 2
F1B F -0.0556(15) 0.822(2) 0.6658(13) 0.081(3) Uani 0.353(10) 1 d D U P G 2
F4B F 0.0618(14) 0.7644(14) 0.5533(7) 0.096(4) Uani 0.353(10) 1 d D U P G 2
P2A P 0.5851(8) 1.3122(7) 0.9078(5) 0.0950(17) Uani 0.5 1 d D U P I 2
F9A F 0.491(2) 1.4150(14) 0.9281(12) 0.168(5) Uani 0.5 1 d D U P I 2
F8A F 0.4322(13) 1.2203(14) 0.8637(11) 0.180(5) Uani 0.5 1 d D U P I 2
F10A F 0.6064(14) 1.3440(12) 0.8081(6) 0.145(4) Uani 0.5 1 d D U P I 2
F12A F 0.578(2) 1.2956(17) 0.9981(8) 0.189(4) Uani 0.5 1 d D U P I 2
F7A F 0.7428(12) 1.4116(10) 0.9419(9) 0.171(4) Uani 0.5 1 d D U P I 2
F11A F 0.6786(11) 1.2252(10) 0.8802(7) 0.124(3) Uani 0.5 1 d D U P I 2
C25B C 0.400(3) 1.0654(17) 0.1549(17) 0.094(6) Uani 0.3 1 d . U P F 2
H25C H 0.457044 1.129108 0.129643 0.113 Uiso 0.3 1 calc R . P F 2
H25D H 0.453930 1.001042 0.143963 0.113 Uiso 0.3 1 calc R . P F 2
C24B C 0.403(5) 1.1133(16) 0.2607(16) 0.084(9) Uani 0.3 1 d D . P F 2
H24C H 0.506471 1.165291 0.288640 0.101 Uiso 0.3 1 calc R . P F 2
H24D H 0.323892 1.159236 0.271916 0.101 Uiso 0.3 1 calc R . P F 2
C27B C 0.284(6) 0.983(4) -0.008(2) 0.157(13) Uani 0.3 1 d . U P F 2
H27D H 0.315509 0.909055 -0.019610 0.235 Uiso 0.3 1 calc GR . P F 2
H27E H 0.368538 1.045376 -0.018332 0.235 Uiso 0.3 1 calc GR . P F 2
H27F H 0.190156 0.974174 -0.050462 0.235 Uiso 0.3 1 calc GR . P F 2
C26A C 0.2933(13) 1.0759(8) 0.0687(6) 0.097(3) Uani 0.7 1 d . U P F 1
H26C H 0.270484 1.153940 0.085505 0.116 Uiso 0.7 1 calc R . P F 1
H26D H 0.405881 1.089850 0.063411 0.116 Uiso 0.7 1 calc R . P F 1
C20A C 0.876(3) 0.730(3) 1.1134(14) 0.106(9) Uani 0.3 1 d . . P C 2
H20C H 0.943806 0.809529 1.140189 0.127 Uiso 0.3 1 calc R . P C 2
H20D H 0.770002 0.729455 1.129328 0.127 Uiso 0.3 1 calc R . P C 2
C21A C 0.935(2) 0.646(3) 1.1535(14) 0.079(6) Uani 0.3 1 d . . P C 2
H21C H 1.043085 0.646829 1.142267 0.095 Uiso 0.3 1 calc R . P C 2
H21D H 0.867559 0.565313 1.130477 0.095 Uiso 0.3 1 calc R . P C 2
N4A N 0.8688(19) 0.7015(16) 1.0101(9) 0.067(4) Uani 0.3 1 d . . P C 2
C28B C 0.739(2) 0.667(2) 0.9513(12) 0.069(5) Uani 0.3 1 d . . P C 2
H28B H 0.635880 0.663966 0.964271 0.083 Uiso 0.3 1 calc R . P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 N2 C4 126.3(3) . . ?
C1 N2 C4 126.1(3) . . ?
C1 N2 C3 107.5(3) . . ?
C4 C17 C16 119.2(3) . . ?
C17 C16 C7 119.9(3) . . ?
C17 C16 C15 122.8(3) . . ?
C7 C16 C15 117.2(3) . . ?
C5 C6 C7 120.7(3) . . ?
C9 C14 C15 116.8(3) . . ?
C13 C14 C9 119.6(3) . . ?
C13 C14 C15 123.6(3) . . ?
C16 C7 C8 117.6(3) . . ?
C6 C7 C16 119.5(3) . . ?
C6 C7 C8 122.9(3) . . ?
C7 C8 C9 106.8(3) . . ?
C7 C8 C15 112.5(3) . 2_666 ?
C9 C8 C15 111.9(3) . 2_666 ?
C14 C9 C8 117.7(3) . . ?
C10 C9 C14 120.1(3) . . ?
C10 C9 C8 122.1(3) . . ?
C16 C15 C14 107.1(3) . . ?
C16 C15 C8 112.7(3) . 2_666 ?
C14 C15 C8 111.9(3) . 2_666 ?
C11 N3 C28B 118.7(8) . . ?
C18 N3 C11 127.1(3) . . ?
C18 N3 C28B 107.0(8) . . ?
C28A N3 C11 126.6(5) . . ?
C28A N3 C18 105.6(4) . . ?
C11 C10 C9 118.8(4) . . ?
C1 N1 C2 109.1(3) . . ?
C1 N1 C24A 123.3(8) . . ?
C1 N1 C24B 128.6(18) . . ?
C2 N1 C24A 127.6(8) . . ?
C2 N1 C24B 118.7(16) . . ?
C12 C13 C14 120.5(4) . . ?
C17 C4 N2 118.6(3) . . ?
C5 C4 N2 119.6(3) . . ?
C5 C4 C17 121.7(3) . . ?
C4 C5 C6 118.9(3) . . ?
C10 C11 N3 118.2(4) . . ?
C12 C11 N3 119.9(4) . . ?
C12 C11 C10 121.8(3) . . ?
C11 C12 C13 119.1(4) . . ?
C2 C3 N2 107.5(4) . . ?
N2 C1 N1 108.7(4) . . ?
C19 C18 N3 108.2(4) . . ?
C18 C19 N4B 106.7(5) . . ?
C18 C19 N4A 102.5(6) . . ?
C19 N4B C20B 126.7(6) . . ?
C28A N4B C19 108.2(5) . . ?
C28A N4B C20B 124.9(6) . . ?
N1 C2 C3 107.2(4) . . ?
N4B C28A N3 110.4(6) . . ?
C23 C22 C21B 120.6(6) . . ?
C23 C22 C21A 93.5(11) . . ?
C25A C24A N1 113.3(8) . . ?
N4B C20B C21B 112.2(7) . . ?
C20B C21B C22 106.8(8) . . ?
C24A C25A C26A 114.1(11) . . ?
C25B C26B C27B 99(3) . . ?
F2A P1 F6A 87.8(5) . . ?
F2A P1 F1A 175.1(7) . . ?
F2A P1 F5A 86.1(4) . . ?
F4A P1 F2A 91.3(6) . . ?
F4A P1 F6A 179.1(4) . . ?
F4A P1 F3A 92.2(5) . . ?
F4A P1 F1A 93.2(6) . . ?
F4A P1 F5A 93.7(6) . . ?
F3A P1 F2A 93.5(4) . . ?
F3A P1 F6A 88.0(5) . . ?
F3A P1 F1A 88.0(5) . . ?
F3A P1 F5A 174.1(6) . . ?
F1A P1 F6A 87.6(6) . . ?
F5A P1 F6A 86.2(4) . . ?
F5A P1 F1A 91.8(5) . . ?
F2B P1 F4B 87.4(10) . . ?
F3B P1 F2B 82.7(8) . . ?
F3B P1 F4B 83.7(7) . . ?
F5B P1 F2B 97.4(8) . . ?
F5B P1 F3B 179.0(10) . . ?
F5B P1 F6B 89.3(10) . . ?
F5B P1 F1B 90.1(10) . . ?
F5B P1 F4B 95.3(9) . . ?
F6B P1 F2B 88.3(10) . . ?
F6B P1 F3B 91.7(9) . . ?
F6B P1 F1B 99.5(9) . . ?
F6B P1 F4B 174.1(9) . . ?
F1B P1 F2B 169.2(14) . . ?
F1B P1 F3B 89.6(10) . . ?
F1B P1 F4B 84.2(9) . . ?
F8B P2B F9B 86.8(7) . . ?
F10B P2B F9B 88.6(8) . . ?
F10B P2B F8B 91.6(8) . . ?
F12B P2B F9B 88.1(7) . . ?
F12B P2B F8B 87.8(7) . . ?
F12B P2B F10B 176.6(8) . . ?
F7B P2B F9B 87.9(6) . . ?
F7B P2B F8B 173.8(8) . . ?
F7B P2B F10B 91.5(9) . . ?
F7B P2B F12B 88.8(8) . . ?
F11B P2B F9B 177.1(8) . . ?
F11B P2B F8B 90.3(7) . . ?
F11B P2B F10B 91.7(8) . . ?
F11B P2B F12B 91.6(8) . . ?
F11B P2B F7B 95.0(8) . . ?
F9A P2A F10A 86.5(8) . . ?
F8A P2A F9A 90.4(9) . . ?
F8A P2A F10A 89.6(8) . . ?
F8A P2A F7A 173.0(10) . . ?
F12A P2A F9A 91.8(9) . . ?
F12A P2A F8A 95.9(10) . . ?
F12A P2A F10A 174.3(11) . . ?
F12A P2A F7A 91.0(9) . . ?
F12A P2A F11A 94.8(8) . . ?
F7A P2A F9A 88.2(8) . . ?
F7A P2A F10A 83.5(7) . . ?
F11A P2A F9A 172.9(9) . . ?
F11A P2A F8A 91.7(8) . . ?
F11A P2A F10A 86.7(7) . . ?
F11A P2A F7A 88.9(7) . . ?
C26B C25B C24B 110(3) . . ?
N1 C24B C25B 108.2(16) . . ?
C27A C26A C25A 119.6(11) . . ?
C21A C20A N4A 113(2) . . ?
C20A C21A C22 100(2) . . ?
C20A N4A C19 125.4(13) . . ?
C28B N4A C19 109.2(14) . . ?
C28B N4A C20A 125.0(18) . . ?
N4A C28B N3 104.6(17) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 C4 1.445(4) . ?
N2 C3 1.372(5) . ?
N2 C1 1.326(5) . ?
C17 C16 1.387(5) . ?
C17 C4 1.381(5) . ?
C16 C7 1.398(5) . ?
C16 C15 1.510(5) . ?
C6 C7 1.388(5) . ?
C6 C5 1.385(5) . ?
C14 C9 1.400(5) . ?
C14 C15 1.522(5) . ?
C14 C13 1.387(5) . ?
C7 C8 1.514(4) . ?
C8 C9 1.514(5) . ?
C8 C15 1.609(5) 2_666 ?
C9 C10 1.385(5) . ?
N3 C11 1.451(5) . ?
N3 C18 1.367(6) . ?
N3 C28A 1.323(7) . ?
N3 C28B 1.47(2) . ?
C10 C11 1.382(5) . ?
N1 C1 1.328(5) . ?
N1 C2 1.343(6) . ?
N1 C24A 1.500(7) . ?
N1 C24B 1.500(7) . ?
C13 C12 1.379(5) . ?
C4 C5 1.378(5) . ?
C11 C12 1.379(6) . ?
C3 C2 1.347(6) . ?
C18 C19 1.342(6) . ?
C19 N4B 1.344(8) . ?
C19 N4A 1.526(18) . ?
N4B C28A 1.313(9) . ?
N4B C20B 1.491(9) . ?
C23 C22 1.486(9) . ?
C22 C21B 1.540(10) . ?
C22 C21A 1.52(2) . ?
C24A C25A 1.468(16) . ?
C20B C21B 1.529(12) . ?
C25A C26A 1.512(13) . ?
C26B C25B 1.42(3) . ?
C26B C27B 1.84(5) . ?
P1 F2A 1.584(6) . ?
P1 F4A 1.546(6) . ?
P1 F6A 1.596(5) . ?
P1 F3A 1.554(5) . ?
P1 F1A 1.595(6) . ?
P1 F5A 1.585(5) . ?
P1 F2B 1.609(11) . ?
P1 F3B 1.592(9) . ?
P1 F5B 1.490(9) . ?
P1 F6B 1.536(10) . ?
P1 F1B 1.576(12) . ?
P1 F4B 1.610(10) . ?
C27A C26A 1.448(15) . ?
P2B F9B 1.649(9) . ?
P2B F8B 1.594(10) . ?
P2B F10B 1.559(11) . ?
P2B F12B 1.536(10) . ?
P2B F7B 1.515(10) . ?
P2B F11B 1.481(10) . ?
P2A F9A 1.634(11) . ?
P2A F8A 1.537(10) . ?
P2A F10A 1.656(10) . ?
P2A F12A 1.432(11) . ?
P2A F7A 1.586(10) . ?
P2A F11A 1.491(10) . ?
C25B C24B 1.57(3) . ?
C20A C21A 1.46(3) . ?
C20A N4A 1.52(3) . ?
N4A C28B 1.32(2) . ?
